2-tert-butyl-6-chloro-7-[(3R,4S)-4-fluorooxolan-3-yl]sulfonyl-1,3-benzoxazole

C15H17ClFNO4S — CID 118540396

IUPAC2-tert-butyl-6-chloro-7-[(3R,4S)-4-fluorooxolan-3-yl]sulfonyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)[C@@H]3COC[C@@H]3F)c2o1
InChIInChI=1S/C15H17ClFNO4S/c1-15(2,3)14-18-10-5-4-8(16)13(12(10)22-14)23(19,20)11-7-21-6-9(11)17/h4-5,9,11H,6-7H2,1-3H3/t9-,11+/m0/s1
InChIKeyYKRKIGZCMYPPOE-GXSJLCMTSA-N
MW361.82 g/mol
LogP3.29
Rot. Bonds2

About 2-tert-butyl-6-chloro-7-[(3R,4S)-4-fluorooxolan-3-yl]sulfonyl-1,3-benzoxazole

2-tert-butyl-6-chloro-7-[(3R,4S)-4-fluorooxolan-3-yl]sulfonyl-1,3-benzoxazole (PubChem CID 118540396) has the molecular formula C15H17ClFNO4S and a molecular weight of 361.82 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-7-[(3R,4S)-4-fluorooxolan-3-yl]sulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-7-[(3R,4S)-4-fluorooxolan-3-yl]sulfonyl-1,3-benzoxazole
PubChem CID118540396
Molecular FormulaC15H17ClFNO4S
Molecular Weight361.82 g/mol
Exact Mass361.06
IUPAC Name2-tert-butyl-6-chloro-7-[(3R,4S)-4-fluorooxolan-3-yl]sulfonyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)[C@@H]3COC[C@@H]3F)c2o1
InChIInChI=1S/C15H17ClFNO4S/c1-15(2,3)14-18-10-5-4-8(16)13(12(10)22-14)23(19,20)11-7-21-6-9(11)17/h4-5,9,11H,6-7H2,1-3H3/t9-,11+/m0/s1
InChIKeyYKRKIGZCMYPPOE-GXSJLCMTSA-N
XLogP3.29
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.82
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-7-[(3R,4S)-4-fluorooxolan-3-yl]sulfonyl-1,3-benzoxazole?
The IUPAC name of 2-tert-butyl-6-chloro-7-[(3R,4S)-4-fluorooxolan-3-yl]sulfonyl-1,3-benzoxazole (CID 118540396) is 2-tert-butyl-6-chloro-7-[(3R,4S)-4-fluorooxolan-3-yl]sulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-tert-butyl-6-chloro-7-[(3R,4S)-4-fluorooxolan-3-yl]sulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-tert-butyl-6-chloro-7-[(3R,4S)-4-fluorooxolan-3-yl]sulfonyl-1,3-benzoxazole is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)[C@@H]3COC[C@@H]3F)c2o1.
What is the InChIKey of 2-tert-butyl-6-chloro-7-[(3R,4S)-4-fluorooxolan-3-yl]sulfonyl-1,3-benzoxazole?
The InChIKey is YKRKIGZCMYPPOE-GXSJLCMTSA-N. The full InChI is InChI=1S/C15H17ClFNO4S/c1-15(2,3)14-18-10-5-4-8(16)13(12(10)22-14)23(19,20)11-7-21-6-9(11)17/h4-5,9,11H,6-7H2,1-3H3/t9-,11+/m0/s1.
What are the key properties of 2-tert-butyl-6-chloro-7-[(3R,4S)-4-fluorooxolan-3-yl]sulfonyl-1,3-benzoxazole?
2-tert-butyl-6-chloro-7-[(3R,4S)-4-fluorooxolan-3-yl]sulfonyl-1,3-benzoxazole has a molecular weight of 361.82 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-7-[(3R,4S)-4-fluorooxolan-3-yl]sulfonyl-1,3-benzoxazole is sourced from PubChem (CID 118540396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).